[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate

C29H25N3O6 — CID 22108019

IUPAC[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)NC(=O)NC1c1ccco1
InChIInChI=1S/C29H25N3O6/c1-3-36-28(34)25-23(31-29(35)32-26(25)24-9-6-14-37-24)16-38-27(33)20-15-22(18-12-10-17(2)11-13-18)30-21-8-5-4-7-19(20)21/h4-15,26H,3,16H2,1-2H3,(H2,31,32,35)
InChIKeyFXNANTMLRJBJDW-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.83
Rot. Bonds7

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 22108019) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID22108019
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)NC(=O)NC1c1ccco1
InChIInChI=1S/C29H25N3O6/c1-3-36-28(34)25-23(31-29(35)32-26(25)24-9-6-14-37-24)16-38-27(33)20-15-22(18-12-10-17(2)11-13-18)30-21-8-5-4-7-19(20)21/h4-15,26H,3,16H2,1-2H3,(H2,31,32,35)
InChIKeyFXNANTMLRJBJDW-UHFFFAOYSA-N
XLogP4.83
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate (CID 22108019) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)NC(=O)NC1c1ccco1.
What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is FXNANTMLRJBJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-3-36-28(34)25-23(31-29(35)32-26(25)24-9-6-14-37-24)16-38-27(33)20-15-22(18-12-10-17(2)11-13-18)30-21-8-5-4-7-19(20)21/h4-15,26H,3,16H2,1-2H3,(H2,31,32,35).
What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate?
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 511.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 22108019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).